iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2147

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1cccc(c1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    3-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H18N4O3S/c1-13-10-16(11-14(2)19(13)24)22-21-15-6-5-7-17(12-15)27(25,26)23-18-8-3-4-9-20-18/h3-12,24H,1-2H3,(H,20,23)
  • InChiKey: 
    AXNRGDLGWUFGKG-UHFFFAOYSA-N

External links


136226499

External search

Bibliography (1)

Publication Name
Zhang Guangtao, Plotnikov Alexander N., Rusinova Elena, Shen Tong, Morohashi Keita, Joshua Jennifer, Zeng Lei, Mujtaba Shiraz, Ohlmeyer Michael, Zhou Ming-Ming. . Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains Journal of Medicinal Chemistry. Compound 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 382.11 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.97
TPSA 101.21
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401334s Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.22
10.1021/jm401334s Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 4.39
Ta Structure Name Drugbank ID
0.7830 Sulfasalazine DB00795
0.6250 Sulfapyridine DB00891
0.4897 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4832 ABT-751 DB12254
0.4737 Sulfaquinoxaline DB11464
0.4715 Sulfaperin DB13320
0.4698 Sulfaethoxypyridazine DB11462
0.4690 Sulfamethoxypyridazine DB13773
0.4583 Sulfadiazine DB00359
0.4580 Sulfamethazine DB01582
0.4561 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4538 Sulfameter DB06821
0.4476 Sulfachlorpyridazine DB11461
0.4428 Sulfamerazine DB01581
0.4348 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162